Molecule card · MolClass #45121

14718738

14718738: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14718738Mitochondrial Fusion · compound_name
MolClass ID: 45121
InChIKey: RSXRKAGCCDDONS-UHFFFAOYSA-N
Canonical SMILES: CCCCCOc1ccc(cc1)N2C(=O)C3C4C=CC(C3(C2(=O)))N(C)C4(=O)
Standard InChI: InChI=1S/C21H24N2O4/c1-3-4-5-12-27-14-8-6-13(7-9-14)23-20(25)17-15-10-11-16(18(17)21(23)26)22(2)19(15)24/h6-11,15-18H,3-5,12H2,1-2H3
Stored Murcko scaffold: [N]1[CH]C2C=CC1C3[CH]N([CH]C23)c4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

14718739#38160
7972508#38684

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.847; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14718738